3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione

C22H11ClN2O4S — CID 11690627

IUPAC3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione
SMILESO=C1C(=O)N2C(=C1C(=O)c1ccc(Cl)s1)C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H11ClN2O4S/c23-16-11-10-15(30-16)19(26)17-18-21(28)24(12-6-2-1-3-7-12)13-8-4-5-9-14(13)25(18)22(29)20(17)27/h1-11H
InChIKeyQOXBCXRXHGKJOO-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.13
Rot. Bonds3

About 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione

3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione (PubChem CID 11690627) has the molecular formula C22H11ClN2O4S and a molecular weight of 434.86 g/mol. Its IUPAC name is 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione.

Molecular Properties

Compound Name3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione
PubChem CID11690627
Molecular FormulaC22H11ClN2O4S
Molecular Weight434.86 g/mol
Exact Mass434.01
IUPAC Name3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione
SMILESO=C1C(=O)N2C(=C1C(=O)c1ccc(Cl)s1)C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H11ClN2O4S/c23-16-11-10-15(30-16)19(26)17-18-21(28)24(12-6-2-1-3-7-12)13-8-4-5-9-14(13)25(18)22(29)20(17)27/h1-11H
InChIKeyQOXBCXRXHGKJOO-UHFFFAOYSA-N
XLogP4.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione?
The IUPAC name of 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione (CID 11690627) is 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione.
What is the SMILES notation for 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione?
The canonical SMILES for 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione is O=C1C(=O)N2C(=C1C(=O)c1ccc(Cl)s1)C(=O)N(c1ccccc1)c1ccccc12.
What is the InChIKey of 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione?
The InChIKey is QOXBCXRXHGKJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClN2O4S/c23-16-11-10-15(30-16)19(26)17-18-21(28)24(12-6-2-1-3-7-12)13-8-4-5-9-14(13)25(18)22(29)20(17)27/h1-11H.
What are the key properties of 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione?
3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione has a molecular weight of 434.86 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophene-2-carbonyl)-5-phenylpyrrolo[1,2-a]quinoxaline-1,2,4-trione is sourced from PubChem (CID 11690627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).